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Ca3(Sn2Au)2

Alexandria ALEX

Alex-ID: agm005604801 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Sn2Au)2
Alex-ID
agm005604801
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.62
ų
Cell a
4.8210
Å
Cell b
6.2410
Å
Cell c
8.8990
Å
α angle
74.38
°
β angle
74.28
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Sn2Au)2
Ca
3.00 · 33.3%
Sn
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.5882
eV/atom
Corrected total energy
-33.8658
eV
Raw total energy
-33.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.6054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Ca3Sn3Au CaSn3 CaSnAu

Computed at

2023-06-26 19:42:56.674392

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604801).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005604801
data_agm005604801
_cell_length_a     4.82099
_cell_length_b     6.24101
_cell_length_c     8.89901
_cell_angle_alpha  74.38330
_cell_angle_beta   74.28382
_cell_angle_gamma  67.27959
_cell_volume       233.62179
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.31655 0.73129 0.63560 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.68345 0.26871 0.36440 1.00000
  Sn1 Sn 0.27410 0.37098 0.08083 1.00000
  Sn2 Sn 0.72590 0.62902 0.91917 1.00000
  Sn3 Sn 0.01645 0.31841 0.64870 1.00000
  Sn4 Sn 0.98355 0.68159 0.35130 1.00000
  Au1 Au 0.40590 0.91746 0.27074 1.00000
  Au2 Au 0.59410 0.08254 0.72926 1.00000
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